NPASS drugs

Drug Information

Drug ID:	NPD2689
Drug Name:
Molecular Formula:	C17H30N2O5
Canonical SMILES:	CCOC(=O)[C@H]1O[C@@H]1C(=N[C@H](C(=NCCC(C)C)O)CC(C)C)O
Standard InCHI:	InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
Standard InCHIKey:	SRVFFFJZQVENJC-IHRRRGAJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2689

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	61
0.1-0.2	2750
0.2-0.3	16101
0.3-0.4	9510
0.4-0.5	2171
0.5-0.6	227
0.6-0.7	54
0.7-0.8	14
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8421	NPC472594
Intermediate Similarity	0.84	NPC472595
Intermediate Similarity	0.7867	NPC476285
Intermediate Similarity	0.7632	NPC476291
Intermediate Similarity	0.7564	NPC138435
Intermediate Similarity	0.7436	NPC141325
Intermediate Similarity	0.7403	NPC478256
Intermediate Similarity	0.7375	NPC476130
Intermediate Similarity	0.7375	NPC476324
Intermediate Similarity	0.7342	NPC476248
Intermediate Similarity	0.7273	NPC193280
Intermediate Similarity	0.7273	NPC314273
Intermediate Similarity	0.7215	NPC474403
Intermediate Similarity	0.7108	NPC473984
Intermediate Similarity	0.7059	NPC246005
Intermediate Similarity	0.7045	NPC477728
Remote Similarity	0.6941	NPC314466
Remote Similarity	0.6914	NPC43219
Remote Similarity	0.6829	NPC86064
Remote Similarity	0.6786	NPC316242
Remote Similarity	0.6782	NPC477730
Remote Similarity	0.6706	NPC315131
Remote Similarity	0.6706	NPC315535
Remote Similarity	0.6706	NPC478017
Remote Similarity	0.6705	NPC155670
Remote Similarity	0.6705	NPC95478
Remote Similarity	0.6705	NPC145748
Remote Similarity	0.6667	NPC471129
Remote Similarity	0.6629	NPC227051
Remote Similarity	0.6625	NPC28348
Remote Similarity	0.6625	NPC475808
Remote Similarity	0.6625	NPC473985
Remote Similarity	0.6625	NPC474299
Remote Similarity	0.6625	NPC474298
Remote Similarity	0.6456	NPC474402
Remote Similarity	0.6429	NPC475440
Remote Similarity	0.641	NPC145658
Remote Similarity	0.64	NPC328447
Remote Similarity	0.6375	NPC470109
Remote Similarity	0.6316	NPC208537
Remote Similarity	0.6316	NPC473599
Remote Similarity	0.6316	NPC270005
Remote Similarity	0.6316	NPC321468
Remote Similarity	0.6316	NPC315237
Remote Similarity	0.6316	NPC327748
Remote Similarity	0.6296	NPC195165
Remote Similarity	0.6296	NPC470110
Remote Similarity	0.6277	NPC475801
Remote Similarity	0.6277	NPC477729
Remote Similarity	0.6277	NPC474593
Remote Similarity	0.6267	NPC317147
Remote Similarity	0.6265	NPC477200
Remote Similarity	0.625	NPC322946
Remote Similarity	0.625	NPC470108
Remote Similarity	0.6237	NPC52533
Remote Similarity	0.6234	NPC327170
Remote Similarity	0.6234	NPC329564
Remote Similarity	0.622	NPC472579
Remote Similarity	0.6211	NPC474576
Remote Similarity	0.619	NPC477643
Remote Similarity	0.619	NPC477641
Remote Similarity	0.619	NPC320865
Remote Similarity	0.617	NPC292345
Remote Similarity	0.6146	NPC471098
Remote Similarity	0.6146	NPC62263
Remote Similarity	0.6146	NPC173763
Remote Similarity	0.6145	NPC477642
Remote Similarity	0.6104	NPC317143
Remote Similarity	0.6104	NPC316826
Remote Similarity	0.6053	NPC318260
Remote Similarity	0.5974	NPC472578
Remote Similarity	0.5972	NPC80350
Remote Similarity	0.5949	NPC477644
Remote Similarity	0.5946	NPC137327
Remote Similarity	0.5941	NPC220234
Remote Similarity	0.593	NPC263281
Remote Similarity	0.5926	NPC41429
Remote Similarity	0.5926	NPC128559
Remote Similarity	0.5914	NPC476523
Remote Similarity	0.5897	NPC179624
Remote Similarity	0.5875	NPC145627
Remote Similarity	0.5875	NPC327252
Remote Similarity	0.587	NPC47135
Remote Similarity	0.5867	NPC321118
Remote Similarity	0.5867	NPC316889
Remote Similarity	0.5849	NPC137453
Remote Similarity	0.5844	NPC198377
Remote Similarity	0.5843	NPC233108
Remote Similarity	0.5833	NPC193386
Remote Similarity	0.5806	NPC320936
Remote Similarity	0.5794	NPC67009
Remote Similarity	0.5784	NPC474952
Remote Similarity	0.5773	NPC39290
Remote Similarity	0.5773	NPC159369
Remote Similarity	0.5769	NPC5864
Remote Similarity	0.5769	NPC301148
Remote Similarity	0.5769	NPC124554
Remote Similarity	0.5747	NPC178919
Remote Similarity	0.5714	NPC10716
Remote Similarity	0.5714	NPC198344
Remote Similarity	0.5714	NPC476019
Remote Similarity	0.57	NPC470283
Remote Similarity	0.5699	NPC474312
Remote Similarity	0.5679	NPC105297
Remote Similarity	0.5676	NPC321394
Remote Similarity	0.5676	NPC326283
Remote Similarity	0.5673	NPC42320
Remote Similarity	0.5673	NPC188453
Remote Similarity	0.5667	NPC37681
Remote Similarity	0.566	NPC124549
Remote Similarity	0.566	NPC74035
Remote Similarity	0.5647	NPC212866
Remote Similarity	0.5647	NPC29598
Remote Similarity	0.5631	NPC475758
Remote Similarity	0.5616	NPC87359
Remote Similarity	0.5616	NPC180402
Remote Similarity	0.5607	NPC475637
Remote Similarity	0.5607	NPC475918
Remote Similarity	0.5604	NPC474833
Remote Similarity	0.5603	NPC477238

Drug Structure

NPD2689 OpenBabel08211702172D 26 26 0 0 1 0 0 0 0 0999 V2000 0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 12 9 1 1 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 1 0 0 0 13 24 1 0 0 0 0 14 17 1 6 0 0 0 14 24 1 0 0 0 0 15 18 2 3 0 0 0 15 20 1 0 0 0 0 16 19 2 3 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008582
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65663
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.22
ALogP	0.3738
MLogP	2.56
XLogP	2.903
HDA	7
HBD	2
Rotatable Bonds	18
TPSA	104.01
RO5 Violation	1